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Relativistic all-electron ab initio calculations on the platinum hydride molecule

✍ Scribed by Timo Fleig; Christel M. Marian

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
559 KB
Volume
222
Category
Article
ISSN
0009-2614

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✦ Synopsis

The results of relativistic self-consistent field, complete active space self-consistent field and multireference configuration interaction calculations for the platinum hydride molecule are presented, using the spin-free no-pair Hamiltonian in a basis set expansion. Spin-orbit interaction effects are taken into account in variational perturbation theory by using a spin-orbit operator derived from no-pair theory for the determination of spindependent integrals. Molecular properties are obtained at multireference configuration interaction and spin-orbit corrected levels of calculation and the results are compared to those of numerical Dirac-Hartree-Fock relativistic configuration interaction, and calculations making use of relativistic effective core potentials.

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